Re: [cclib-devel] Jaguar parser errors

[Noel O'B. <bao...@gm...>]

Just to be clear, there's no problem handling these files - it's just
that the tests were written for files containing all of the orbitals,
and need to be specialised for those with less than that
number...which is what I've now done.

On 21/02/07, Adam Tenderholt <a-t...@st...> wrote:
> > The last one, the test for moenergies for Jaguar 6.5, was failing
> > becuase not
> > all the virtual orbitals are printed for dvb_sp_un. In order to
> > print all of
> > them, "ipvirt=-1" needs to be in the input file (as in the input
> > files for
> > the other Jaguar versions).
>
> I think we should try to handle the cases when not all of the virtual
> orbitals are printed. Most population analyses can be done on
> individual MOs, and for a large system, it's not always practical to
> print information about every virtual orbital. (Plus my Jaguar-using
> labmates claim that on big systems the job will crash because it's
> trying to write a swap file larger than 2 GB.)
>
> Adam
>
>
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